1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide

C22H28IN3O2 — CID 111818803

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC(C)c1ccc(C2CC2/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1.I
InChIInChI=1S/C22H27N3O2.HI/c1-14(2)15-4-6-16(7-5-15)18-13-19(18)25-22(23)24-17-8-9-20-21(12-17)27-11-3-10-26-20;/h4-9,12,14,18-19H,3,10-11,13H2,1-2H3,(H3,23,24,25);1H
InChIKeyNHMQPYKGRGQCGG-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.87
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 111818803) has the molecular formula C22H28IN3O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID111818803
Molecular FormulaC22H28IN3O2
Molecular Weight493.39 g/mol
Exact Mass493.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC(C)c1ccc(C2CC2/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1.I
InChIInChI=1S/C22H27N3O2.HI/c1-14(2)15-4-6-16(7-5-15)18-13-19(18)25-22(23)24-17-8-9-20-21(12-17)27-11-3-10-26-20;/h4-9,12,14,18-19H,3,10-11,13H2,1-2H3,(H3,23,24,25);1H
InChIKeyNHMQPYKGRGQCGG-UHFFFAOYSA-N
XLogP4.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111101086
2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 120671485
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071989
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
CID 119152209
1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 120606121
2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119164636
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine;hydroiodide
CID 119120952
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine;hydroiodide
CID 119148266
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803961

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide (CID 111818803) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide is CC(C)c1ccc(C2CC2/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is NHMQPYKGRGQCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.HI/c1-14(2)15-4-6-16(7-5-15)18-13-19(18)25-22(23)24-17-8-9-20-21(12-17)27-11-3-10-26-20;/h4-9,12,14,18-19H,3,10-11,13H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111818803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).